PC-Compounds ::= {
{
id {
id cid 54679450
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
14,
14,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
13,
32,
15,
16,
18,
38,
12,
15,
31,
16,
17,
33,
8,
9,
23,
24,
10,
25,
26,
11,
27,
28,
12,
29,
30,
12,
13,
14,
15,
16,
18,
19,
20,
21,
34,
22,
35,
22,
36,
37
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 4666, 10, -3 },
{ 41291, 10, -4 },
{ 72641, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 95331, 10, -4 }
},
y {
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ 808, 10, -4 },
{ -9608, 10, -4 },
{ 5947, 10, -4 },
{ -14747, 10, -4 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ 156, 10, -2 },
{ 6645, 10, -4 },
{ -253, 10, -4 },
{ -8547, 10, -4 },
{ -15445, 10, -4 },
{ 10644, 10, -4 },
{ 10737, 10, -4 },
{ -19537, 10, -4 },
{ -19444, 10, -4 },
{ -206, 10, -2 },
{ 187, 10, -2 },
{ -56, 10, -2 },
{ 187, 10, -2 },
{ 25, 10, -2 },
{ 268, 10, -2 },
{ 187, 10, -2 },
{ -125, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
11,
11,
13,
14,
17,
17,
18,
19,
20,
21
},
aid2 {
12,
15,
12,
13,
14,
15,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 565, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000000000000000000000000000000000000003040
80000000000000810000001E00100800000C0C81900030C682C002008802255250008200002122
00088801076CC80A262ADAD19384700864D411D8D90790C0200000000000000010000000000000
002000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-N-(2-hydroxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-
quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-N-(2-hydroxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-
quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-N-(2-hydroxyphenyl)-2-oxo-5,6,7,8-tetrahy
dro-1H-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-N-(2-hydroxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-
quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-hydroxyphenyl)-4-oxidanyl-2-oxidanylidene-5,6,7,8-tet
rahydro-1H-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-hydroxy-N-(2-hydroxyphenyl)-2-keto-5,6,7,8-tetrahydro-1H
-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H16N2O4/c19-12-8-4-3-7-11(12)18-16(22)13-14(20
)9-5-1-2-6-10(9)17-15(13)21/h3-4,7-8,19H,1-2,5-6H2,(H,18,22)(H2,17,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IPNKQEXEZCHFKE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.11100700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H16N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC2=C(C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC2=C(C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 987, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.11100700"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}